PubChemLite - Boschnaloside (C16H24O8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C16H24O8/c1-7-2-3-9-8(4-17)6-22-15(11(7)9)24-16-14(21)13(20)12(19)10(5-18)23-16/h4,6-7,9-16,18-21H,2-3,5H2,1H3/t7-,9-,10-,11-,12-,13+,14-,15+,16+/m1/s1

InChIKey

MRIFZKMKTDPBHR-XLOWEYQUSA-N

Compound name

(1S,4aS,7R,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	345.15441	176.9
[M+Na]+	367.13635	181.8
[M-H]-	343.13985	180.1
[M+NH4]+	362.18095	188.0
[M+K]+	383.11029	181.0
[M+H-H2O]+	327.14439	171.9
[M+HCOO]-	389.14533	185.9
[M+CH3COO]-	403.16098	205.2
[M+Na-2H]-	365.12180	175.1
[M]+	344.14658	175.8
[M]-	344.14768	175.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.15441

176.9

[M+Na]+

367.13635

181.8

[M-H]-

343.13985

180.1

[M+NH4]+

362.18095

188.0

[M+K]+

383.11029

181.0

[M+H-H2O]+

327.14439

171.9

[M+HCOO]-

389.14533

185.9

[M+CH3COO]-

403.16098

205.2

[M+Na-2H]-

365.12180

175.1

[M]+

344.14658

175.8

[M]-

344.14768

175.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Boschnaloside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe